5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

C18H19IO6 — CID 168599354

IUPAC5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC=CCOc1c(I)cc(C=C2C(=O)OC(C)(C)OC2=O)cc1OCC
InChIInChI=1S/C18H19IO6/c1-5-7-23-15-13(19)9-11(10-14(15)22-6-2)8-12-16(20)24-18(3,4)25-17(12)21/h5,8-10H,1,6-7H2,2-4H3
InChIKeyYXKWQILVIBFBDG-UHFFFAOYSA-N
MW458.25 g/mol
LogP3.47
Rot. Bonds6

About 5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione

5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (PubChem CID 168599354) has the molecular formula C18H19IO6 and a molecular weight of 458.25 g/mol. Its IUPAC name is 5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.

Molecular Properties

Compound Name5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
PubChem CID168599354
Molecular FormulaC18H19IO6
Molecular Weight458.25 g/mol
Exact Mass458.02
IUPAC Name5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
SMILESC=CCOc1c(I)cc(C=C2C(=O)OC(C)(C)OC2=O)cc1OCC
InChIInChI=1S/C18H19IO6/c1-5-7-23-15-13(19)9-11(10-14(15)22-6-2)8-12-16(20)24-18(3,4)25-17(12)21/h5,8-10H,1,6-7H2,2-4H3
InChIKeyYXKWQILVIBFBDG-UHFFFAOYSA-N
XLogP3.47
TPSA71.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.25
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-[(3,4-diethoxy-5-iodophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599884
5-[(4-ethoxy-3-iodo-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599374
[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-ethoxy-6-iodophenyl] benzoate
CID 168599357
5-[(4-butoxy-3-iodo-5-methoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599371
ethyl 2-[4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-2-iodo-6-methoxyphenoxy]acetate
CID 168599369
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-ethylimidazolidine-2,4-dione
CID 126235516
(4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2-(4-iodo-3-methylphenyl)-1,3-oxazol-5-one
CID 19671644
(4Z)-4-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-5-methyl-2-(2,3,4,5,6-pentafluorophenyl)pyrazol-3-one
CID 126041306
5-[(3-chloro-5-ethoxy-4-propan-2-yloxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168599437
5-[(3-ethoxy-4-methylphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168597943
(5E)-5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126076458
2-[2-bromo-4-[(2,2-dimethyl-4,6-dioxo-1,3-dioxan-5-ylidene)methyl]-6-ethoxyphenoxy]acetamide
CID 168599825

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The IUPAC name of 5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione (CID 168599354) is 5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione.
What is the SMILES notation for 5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The canonical SMILES for 5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is C=CCOc1c(I)cc(C=C2C(=O)OC(C)(C)OC2=O)cc1OCC.
What is the InChIKey of 5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
The InChIKey is YXKWQILVIBFBDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19IO6/c1-5-7-23-15-13(19)9-11(10-14(15)22-6-2)8-12-16(20)24-18(3,4)25-17(12)21/h5,8-10H,1,6-7H2,2-4H3.
What are the key properties of 5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione?
5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione has a molecular weight of 458.25 g/mol, XLogP of 3.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethoxy-5-iodo-4-prop-2-enoxyphenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione is sourced from PubChem (CID 168599354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).